. 2023 Jan 19;8(4):4294–4319. doi: 10.1021/acsomega.2c07585

Table 6. Biological Inhibitory Activity of Scaffold Candidates.

		obs(pIC₅₀)	pred(pIC₅₀) _MLR	pred(pIC₅₀) _ANN
com.	SMILES	in vitro	in silico
3b	O=C1C(C(CCC1)=O)=CC2=CC=CS2	6.41	6.035	6.598
6b	O=C1C([C@H](C2=CC=CO2)C(C#N)=C(O)O3)=C3CCC1	6.09	5.950	6.200
6d	OC(O1)=C(C#N)[C@@H](C2=CC=CS2)C3=C1CCCC3	6.38	6.888	6.354
16c	O=C(C1=CNC2=CC=C(OC)C=C2)CCCC1=O	6.17	5.983	6.33
17d	O=C(OCC)C1=C(N)SC2=C1/C(C(CC2)=O)=C/NC3=CC=C(C)C=C3	5.78	5.886	5.64
Foretinib	COC1=CC2=C(C=CN=C2C=C1OCCCN3CCOCC3)OC4=C(C=C(C=C4)NC(=O)C5(CC5)C(=O)NC6=CC=C(C=C6)F)F	6.67